MMsINC Database Search


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MMsINC code: MMs01534387

Type: Neutral
Formula: C₁₃H₁₀O₂S

SMILES:

s1c(ccc1\C=C\C(O)=O)-c1ccccc1

InChI:

InChI=1/C13H10O2S/c14-13(15)9-7-11-6-8-12(16-11)10-4-2-1-3-5-10/h1-9H,(H,14,15)/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2612 kcal/mol

Physical Properties
Molecular Weight: 230.287 g/mol	logS: -4.06195	SlogP: 3.5129	Reactive groups: 0

Topological Properties
Globularity: 2.39493e-07	Sterimol/B1: 2.17767	Sterimol/B2: 2.19233	Sterimol/B3: 3.47381
Sterimol/B4: 5.2278	Sterimol/L: 15.3675

Surface and Volume Properties
Accessible surface: 443.592	Positive charged surface: 198.515	Negative charged surface: 245.078	Volume: 215.5
Hydrophobic surface: 341.289	Hydrophilic surface: 102.303

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01534388
ENAMINE-ZINC04206677